CsTl(InI4)2
Alexandria ALEXAlex-ID: agm066735757 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_14_spg1
TlInI4 CsInI4
2025-02-03 23:19:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm066735757).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm066735757
data_agm066735757
_cell_length_a 8.76304
_cell_length_b 8.86176
_cell_length_c 9.77901
_cell_angle_alpha 76.03885
_cell_angle_beta 74.46593
_cell_angle_gamma 59.01282
_cell_volume 622.30581
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs1 Cs 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.50000 0.50000 0.50000 1.00000
In1 In 0.21605 0.20079 0.31316 1.00000
In2 In 0.78395 0.79921 0.68684 1.00000
I1 I 0.16542 0.17822 0.60373 1.00000
I2 I 0.39094 0.87123 0.21686 1.00000
I3 I 0.83458 0.82178 0.39627 1.00000
I4 I 0.41382 0.37868 0.19553 1.00000
I5 I 0.58618 0.62132 0.80447 1.00000
I6 I 0.88896 0.38283 0.21437 1.00000
I7 I 0.11104 0.61717 0.78563 1.00000
I8 I 0.60906 0.12877 0.78314 1.00000
Get direct link